(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H33Cl2N3O5 — CID 59062659

IUPAC(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(NC(=O)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H33Cl2N3O5/c1-20(25-13-16-27(33)28(34)17-25)36-32(42)37(26-14-11-23(12-15-26)22-5-3-2-4-6-22)19-21-7-9-24(10-8-21)30(39)35-18-29(38)31(40)41/h5,7-17,20,29,38H,2-4,6,18-19H2,1H3,(H,35,39)(H,36,42)(H,40,41)/t20?,29-/m1/s1
InChIKeyPKKOFYIDLNSNCZ-NORZDRCHSA-N
MW610.54 g/mol
LogP6.60
Rot. Bonds10

About (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062659) has the molecular formula C32H33Cl2N3O5 and a molecular weight of 610.54 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID59062659
Molecular FormulaC32H33Cl2N3O5
Molecular Weight610.54 g/mol
Exact Mass609.18
IUPAC Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(NC(=O)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H33Cl2N3O5/c1-20(25-13-16-27(33)28(34)17-25)36-32(42)37(26-14-11-23(12-15-26)22-5-3-2-4-6-22)19-21-7-9-24(10-8-21)30(39)35-18-29(38)31(40)41/h5,7-17,20,29,38H,2-4,6,18-19H2,1H3,(H,35,39)(H,36,42)(H,40,41)/t20?,29-/m1/s1
InChIKeyPKKOFYIDLNSNCZ-NORZDRCHSA-N
XLogP6.60
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062659) is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(NC(=O)N(Cc1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is PKKOFYIDLNSNCZ-NORZDRCHSA-N. The full InChI is InChI=1S/C32H33Cl2N3O5/c1-20(25-13-16-27(33)28(34)17-25)36-32(42)37(26-14-11-23(12-15-26)22-5-3-2-4-6-22)19-21-7-9-24(10-8-21)30(39)35-18-29(38)31(40)41/h5,7-17,20,29,38H,2-4,6,18-19H2,1H3,(H,35,39)(H,36,42)(H,40,41)/t20?,29-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 610.54 g/mol, XLogP of 6.60, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).